4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid

C13H16N2O3S2 — CID 3034506

IUPAC4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-4-6-11(7-5-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18)
InChIKeyKEGAXPPWKYWXET-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.31
Rot. Bonds2

About 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid

4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid (PubChem CID 3034506) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
PubChem CID3034506
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid
SMILESCC1=CC(C)(C)NC(=S)N1c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-4-6-11(7-5-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18)
InChIKeyKEGAXPPWKYWXET-UHFFFAOYSA-N
XLogP2.31
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The IUPAC name of 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid (CID 3034506) is 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid is CC1=CC(C)(C)NC(=S)N1c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
The InChIKey is KEGAXPPWKYWXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-9-8-13(2,3)14-12(19)15(9)10-4-6-11(7-5-10)20(16,17)18/h4-8H,1-3H3,(H,14,19)(H,16,17,18).
What are the key properties of 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid?
4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid has a molecular weight of 312.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6,6-trimethyl-2-sulfanylidene-1H-pyrimidin-3-yl)benzenesulfonic acid is sourced from PubChem (CID 3034506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).